2-({3-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethan-1-ol

• ChemBase ID: 498632
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: c12nc(cc(c1cc(c(c2)OC)OC)C)NCCCN(CCO)CCO
• Canonical SMILES: OCCN(CCO)CCCNc1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H29N3O4/c1-14-11-19(20-5-4-6-22(7-9-23)8-10-24)21-16-13-18(26-3)17(25-2)12-15(14)16/h11-13,23-24H,4-10H2,1-3H3,(H,20,21)
• InChIKey: ILCKIHCKFNQBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({3-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethanol
• Synonyms: 2,2'-({3-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]propyl}imino)diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.292019
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.58273
• LogD (pH = 7.4): -0.6469545
• Log P: 1.0946152
• Molar Refractivity: 103.9233 cm^3
• Polarizability: 40.525486 Å^3
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.95
• LOG S: -3.36
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 11